2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine

C11H19N3O — CID 122125795

IUPAC2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/C[C@@H]1CCO[C@H]1C=C
InChIInChI=1S/C11H19N3O/c1-3-6-13-11(12)14-8-9-5-7-15-10(9)4-2/h3-4,9-10H,1-2,5-8H2,(H3,12,13,14)/t9-,10-/m0/s1
InChIKeyUVMPTXRAENPLFB-UWVGGRQHSA-N
MW209.29 g/mol
LogP0.67
Rot. Bonds5

About 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine

2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine (PubChem CID 122125795) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine
PubChem CID122125795
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/C[C@@H]1CCO[C@H]1C=C
InChIInChI=1S/C11H19N3O/c1-3-6-13-11(12)14-8-9-5-7-15-10(9)4-2/h3-4,9-10H,1-2,5-8H2,(H3,12,13,14)/t9-,10-/m0/s1
InChIKeyUVMPTXRAENPLFB-UWVGGRQHSA-N
XLogP0.67
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine (CID 122125795) is 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/C[C@@H]1CCO[C@H]1C=C.
What is the InChIKey of 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine?
The InChIKey is UVMPTXRAENPLFB-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H19N3O/c1-3-6-13-11(12)14-8-9-5-7-15-10(9)4-2/h3-4,9-10H,1-2,5-8H2,(H3,12,13,14)/t9-,10-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine?
2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine has a molecular weight of 209.29 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 122125795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).